NP-MRD: Showing NP-Card for 4-hydroxy-1,3-dimethyl-9-{4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione (NP0246940)

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Record Information

Version

2.0

Created at

2022-09-07 08:34:20 UTC

Updated at

2022-09-07 08:34:20 UTC

NP-MRD ID

NP0246940

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxy-1,3-dimethyl-9-{4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione

Description

4-hydroxy-1,3-dimethyl-9-{4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione is found in Pseudoregma bambucicola.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072210342D          

 52 58  0  0  0  0            999 V2000
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 50  1  0  0  0  0
 13 51  1  0  0  0  0
  8 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END

     RDKit          3D

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 36 77  1  6
 37 78  1  0
 38 79  1  6
 39 80  1  0
 39 81  1  0
 39 82  1  0
 41 83  1  6
 42 84  1  0
 42 85  1  0
 42 86  1  0
  9 63  1  0
  6 61  1  6
  7 62  1  0
M  END


  Mrv1652309072210342D          

 52 58  0  0  0  0            999 V2000
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -1.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  2  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 30 43  2  0  0  0  0
 37 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
 13 51  1  0  0  0  0
  8 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0246940

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(C)C2=C(O)C3=C(O)C(O)=C(O)C(C4=CC(OC5OC(CO)C(O)C(O)C5O)=CC5=C4C(=O)C4=C(C(O)C(C)OC4C)C5=O)=C3C=C2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H38O16/c1-9-19-17(25(38)11(3)49-9)7-15-21(31(44)34(47)32(45)23(15)29(19)42)14-5-13(51-36-35(48)33(46)28(41)18(8-37)52-36)6-16-22(14)30(43)20-10(2)50-12(4)26(39)24(20)27(16)40/h5-7,9-12,18,25-26,28,33,35-39,41-42,44-48H,8H2,1-4H3

> <INCHI_KEY>
UQUDEQGZUGHDQG-UHFFFAOYSA-N

> <FORMULA>
C36H38O16

> <MOLECULAR_WEIGHT>
726.684

> <EXACT_MASS>
726.215985144

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
72.32425138914104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-1,3-dimethyl-9-{4,7,8,9,10-pentahydroxy-1,3-dimethyl-1H,3H,4H-naphtho[2,3-c]pyran-6-yl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-5,10-dione

> <JCHEM_LOGP>
-0.23097814233333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.355796093286036

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.519325396287748

> <JCHEM_PKA_STRONGEST_BASIC>
-3.537605651546855

> <JCHEM_POLAR_SURFACE_AREA>
273.35999999999996

> <JCHEM_REFRACTIVITY>
178.29390000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-1,3-dimethyl-9-{4,7,8,9,10-pentahydroxy-1,3-dimethyl-1H,3H,4H-naphtho[2,3-c]pyran-6-yl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H-naphtho[2,3-c]pyran-5,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.199  -3.241   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   51                                                  
CONECT    9    8    2   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   29                                                  
CONECT   13   12   14   51                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26                                                            
CONECT   28   15   29                                                       
CONECT   29   28   12   30                                                  
CONECT   30   29   31   43                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   43                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   49                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42   30   37                                                  
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   40   50                                                  
CONECT   50   49                                                            
CONECT   51   13    8   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₈O₁₆

Average Mass

726.6840 Da

Monoisotopic Mass

726.21599 Da

IUPAC Name

4-hydroxy-1,3-dimethyl-9-{4,7,8,9,10-pentahydroxy-1,3-dimethyl-1H,3H,4H-naphtho[2,3-c]pyran-6-yl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-5,10-dione

Traditional Name

4-hydroxy-1,3-dimethyl-9-{4,7,8,9,10-pentahydroxy-1,3-dimethyl-1H,3H,4H-naphtho[2,3-c]pyran-6-yl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H-naphtho[2,3-c]pyran-5,10-dione

CAS Registry Number

Not Available

SMILES

CC1OC(C)C2=C(O)C3=C(O)C(O)=C(O)C(C4=CC(OC5OC(CO)C(O)C(O)C5O)=CC5=C4C(=O)C4=C(C(O)C(C)OC4C)C5=O)=C3C=C2C1O

InChI Identifier

InChI=1S/C36H38O16/c1-9-19-17(25(38)11(3)49-9)7-15-21(31(44)34(47)32(45)23(15)29(19)42)14-5-13(51-36-35(48)33(46)28(41)18(8-37)52-36)6-16-22(14)30(43)20-10(2)50-12(4)26(39)24(20)27(16)40/h5-7,9-12,18,25-26,28,33,35-39,41-42,44-48H,8H2,1-4H3

InChI Key

UQUDEQGZUGHDQG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudoregma bambucicola	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.23	ChemAxon
pKa (Strongest Acidic)	7.52	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	273.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	178.29 m³·mol⁻¹	ChemAxon
Polarizability	72.32 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-hydroxy-1,3-dimethyl-9-{4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione (NP0246940)

MOL for NP0246940 (4-hydroxy-1,3-dimethyl-9-{4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)

3D MOL for NP0246940 (4-hydroxy-1,3-dimethyl-9-{4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)

3D SDF for NP0246940 (4-hydroxy-1,3-dimethyl-9-{4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)

3D-SDF for NP0246940 (4-hydroxy-1,3-dimethyl-9-{4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)

PDB for NP0246940 (4-hydroxy-1,3-dimethyl-9-{4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)

3D PDB for NP0246940 (4-hydroxy-1,3-dimethyl-9-{4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)

SMILES for NP0246940 (4-hydroxy-1,3-dimethyl-9-{4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)

INCHI for NP0246940 (4-hydroxy-1,3-dimethyl-9-{4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)

Structure for NP0246940 (4-hydroxy-1,3-dimethyl-9-{4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)

3D Structure for NP0246940 (4-hydroxy-1,3-dimethyl-9-{4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)